N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide

C20H20Cl2F3N5O — CID 24997127

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-29-16(17-15(21)10-27-30(17)2)8-13(18(29)22)19(31)28-12(9-26)7-11-5-3-4-6-14(11)20(23,24)25/h3-6,8,10,12H,7,9,26H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyRSBUWCYDAPJFSM-LBPRGKRZSA-N
MW474.31 g/mol
LogP4.05
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide (PubChem CID 24997127) has the molecular formula C20H20Cl2F3N5O and a molecular weight of 474.31 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide
PubChem CID24997127
Molecular FormulaC20H20Cl2F3N5O
Molecular Weight474.31 g/mol
Exact Mass473.10
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-29-16(17-15(21)10-27-30(17)2)8-13(18(29)22)19(31)28-12(9-26)7-11-5-3-4-6-14(11)20(23,24)25/h3-6,8,10,12H,7,9,26H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyRSBUWCYDAPJFSM-LBPRGKRZSA-N
XLogP4.05
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide (CID 24997127) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide?
The InChIKey is RSBUWCYDAPJFSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O/c1-29-16(17-15(21)10-27-30(17)2)8-13(18(29)22)19(31)28-12(9-26)7-11-5-3-4-6-14(11)20(23,24)25/h3-6,8,10,12H,7,9,26H2,1-2H3,(H,28,31)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide has a molecular weight of 474.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 24997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).